[(2R)-2-[[6-[[2-chloro-4-[[5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carbonyl]amino]benzoyl]amino]-3-azabicyclo[3.1.0]hexane-3-carbonyl]amino]-3-hydroxybutyl]-dimethylazanium;methyl formate

C33H41ClF2N7O7+ — CID 166463756

About [(2R)-2-[[6-[[2-chloro-4-[[5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carbonyl]amino]benzoyl]amino]-3-azabicyclo[3.1.0]hexane-3-carbonyl]amino]-3-hydroxybutyl]-dimethylazanium;methyl formate

[(2R)-2-[[6-[[2-chloro-4-[[5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carbonyl]amino]benzoyl]amino]-3-azabicyclo[3.1.0]hexane-3-carbonyl]amino]-3-hydroxybutyl]-dimethylazanium;methyl formate (PubChem CID 166463756) has the molecular formula C33H41ClF2N7O7+ and a molecular weight of 721.18 g/mol. Its IUPAC name is [(2R)-2-[[6-[[2-chloro-4-[[5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carbonyl]amino]benzoyl]amino]-3-azabicyclo[3.1.0]hexane-3-carbonyl]amino]-3-hydroxybutyl]-dimethylazanium;methyl formate.

Molecular Properties

• Compound Name: [(2R)-2-[[6-[[2-chloro-4-[[5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carbonyl]amino]benzoyl]amino]-3-azabicyclo[3.1.0]hexane-3-carbonyl]amino]-3-hydroxybutyl]-dimethylazanium;methyl formate
• PubChem CID: 166463756
• Molecular Formula: C33H41ClF2N7O7+
• Molecular Weight: 721.18 g/mol
• Exact Mass: 720.27
• IUPAC Name: [(2R)-2-[[6-[[2-chloro-4-[[5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carbonyl]amino]benzoyl]amino]-3-azabicyclo[3.1.0]hexane-3-carbonyl]amino]-3-hydroxybutyl]-dimethylazanium;methyl formate
• SMILES: COC=O.COc1ccc(-c2cnc(C(=O)Nc3ccc(C(=O)NC4C5CN(C(=O)N[C@H](C[NH+](C)C)C(C)O)CC54)c(Cl)c3)n2C)c(F)c1F
• InChI: InChI=1S/C31H36ClF2N7O5.C2H4O2/c1-15(42)22(14-39(2)3)37-31(45)41-12-19-20(13-41)27(19)38-29(43)17-7-6-16(10-21(17)32)36-30(44)28-35-11-23(40(28)4)18-8-9-24(46-5)26(34)25(18)33;1-4-2-3/h6-11,15,19-20,22,27,42H,12-14H2,1-5H3,(H,36,44)(H,37,45)(H,38,43);2H,1H3/p+1/t15?,19?,20?,22-,27?;/m1./s1
• InChIKey: URIDFDYNZDPHNM-BQEIAYQHSA-O
• XLogP: 1.33
• TPSA: 168.56 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	721.18
LogP ≤ 5	1.33
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-[[6-[[2-chloro-4-[[5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carbonyl]amino]benzoyl]amino]-3-azabicyclo[3.1.0]hexane-3-carbonyl]amino]-3-hydroxybutyl]-dimethylazanium;methyl formate?

The IUPAC name of [(2R)-2-[[6-[[2-chloro-4-[[5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carbonyl]amino]benzoyl]amino]-3-azabicyclo[3.1.0]hexane-3-carbonyl]amino]-3-hydroxybutyl]-dimethylazanium;methyl formate (CID 166463756) is [(2R)-2-[[6-[[2-chloro-4-[[5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carbonyl]amino]benzoyl]amino]-3-azabicyclo[3.1.0]hexane-3-carbonyl]amino]-3-hydroxybutyl]-dimethylazanium;methyl formate.

What is the SMILES notation for [(2R)-2-[[6-[[2-chloro-4-[[5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carbonyl]amino]benzoyl]amino]-3-azabicyclo[3.1.0]hexane-3-carbonyl]amino]-3-hydroxybutyl]-dimethylazanium;methyl formate?

The canonical SMILES for [(2R)-2-[[6-[[2-chloro-4-[[5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carbonyl]amino]benzoyl]amino]-3-azabicyclo[3.1.0]hexane-3-carbonyl]amino]-3-hydroxybutyl]-dimethylazanium;methyl formate is COC=O.COc1ccc(-c2cnc(C(=O)Nc3ccc(C(=O)NC4C5CN(C(=O)N[C@H](C[NH+](C)C)C(C)O)CC54)c(Cl)c3)n2C)c(F)c1F.

What is the InChIKey of [(2R)-2-[[6-[[2-chloro-4-[[5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carbonyl]amino]benzoyl]amino]-3-azabicyclo[3.1.0]hexane-3-carbonyl]amino]-3-hydroxybutyl]-dimethylazanium;methyl formate?

The InChIKey is URIDFDYNZDPHNM-BQEIAYQHSA-O. The full InChI is InChI=1S/C31H36ClF2N7O5.C2H4O2/c1-15(42)22(14-39(2)3)37-31(45)41-12-19-20(13-41)27(19)38-29(43)17-7-6-16(10-21(17)32)36-30(44)28-35-11-23(40(28)4)18-8-9-24(46-5)26(34)25(18)33;1-4-2-3/h6-11,15,19-20,22,27,42H,12-14H2,1-5H3,(H,36,44)(H,37,45)(H,38,43);2H,1H3/p+1/t15?,19?,20?,22-,27?;/m1./s1.

What are the key properties of [(2R)-2-[[6-[[2-chloro-4-[[5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carbonyl]amino]benzoyl]amino]-3-azabicyclo[3.1.0]hexane-3-carbonyl]amino]-3-hydroxybutyl]-dimethylazanium;methyl formate?

[(2R)-2-[[6-[[2-chloro-4-[[5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carbonyl]amino]benzoyl]amino]-3-azabicyclo[3.1.0]hexane-3-carbonyl]amino]-3-hydroxybutyl]-dimethylazanium;methyl formate has a molecular weight of 721.18 g/mol, XLogP of 1.33, 11 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-2-[[6-[[2-chloro-4-[[5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carbonyl]amino]benzoyl]amino]-3-azabicyclo[3.1.0]hexane-3-carbonyl]amino]-3-hydroxybutyl]-dimethylazanium;methyl formate is sourced from PubChem (CID 166463756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).